Chemical Properties of Pentedrone (CAS 879722-57-3)

InChI

InChI=1S/C12H17NO/c1-3-7-11(13-2)12(14)10-8-5-4-6-9-10/h4-6,8-9,11,13H,3,7H2,1-2H3

InChI Key

WLIWIUNEJRETFX-UHFFFAOYSA-N

Formula

C12H17NO

SMILES

CCCC(NC)C(=O)c1ccccc1

Molecular Weight¹

191.27

CAS

879722-57-3

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.5224		Relay (... Calculated Property
ΔfG°	120.60	kJ/mol	Joback Calculated Property
ΔfH°gas	-86.79	kJ/mol	Relay (... Calculated Property
ΔfusH°	24.05	kJ/mol	Joback Calculated Property
ΔvapH°	74.27	kJ/mol	Relay (... Calculated Property
IE	8.36	eV	Relay (... Calculated Property
log10WS	-1.64		Relay (... Calculated Property
logPoct/wat	2.257		Crippen Calculated Property
McVol	167.730	ml/mol	McGowan Calculated Property
Pc	2616.41	kPa	Joback Calculated Property
Inp	[1508.40; 1508.40]
Inp	1508.40		NIST
Inp	1508.40		NIST
Tboil	544.70	K	Relay (... Calculated Property
Tc	754.11	K	Relay (... Calculated Property
Tfus	337.26	K	Relay (... Calculated Property
Vc	0.589	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[420.45; 500.11]	J/mol×K	[604.24; 816.64]
Cp,gas	420.45	J/mol×K	604.24	Joback Calculated Property
Cp,gas	436.03	J/mol×K	639.64	Joback Calculated Property
Cp,gas	450.64	J/mol×K	675.04	Joback Calculated Property
Cp,gas	464.30	J/mol×K	710.44	Joback Calculated Property
Cp,gas	477.08	J/mol×K	745.84	Joback Calculated Property
Cp,gas	489.00	J/mol×K	781.24	Joback Calculated Property
Cp,gas	500.11	J/mol×K	816.64	Joback Calculated Property

Similar Compounds

Find more compounds similar to Pentedrone.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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